Electronic shell structures of Russian-doll-style Sc4C2@C80

We have studied the electronic properties of a ‘Russian-doll’-style endohedral fullerene Sc4C2@C80 based on first-principles density-functional calculations coupled with many-body GW correction. Our calculation results yield a GW rectified gap of 1.8 eV for the ‘Russian doll’ structured Sc4C2@C80, in very good conformity with experimental observed value of 1.6 eV. The calculated electronic characteristics of the Russian-doll fullerene reveal distinct shell structures, which are embellished in the GW approach. The analysis of vibrational frequency demonstrates profound hybridizations associated with the interactions between the Sc4C2 core and C80 shell.